Information card for entry 7245642

Structure parameters

• Formula: C20 H20 Br2 S12 Se4
• Calculated formula: C20 H20 Br2 S12 Se4
• Title of publication: Oxidation-induced activation of chalcogen bonding in redox-active bis(selenomethyl)tetrathiafulvalene derivatives
• Authors of publication: Beau, Maxime; Jeannin, olivier; Fourmigué, Marc; Senzier, Pascale; Barriere, Frederic; Jeon, Ie-Rang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.8409 ± 0.0004 Å
• b: 17.6599 ± 0.0012 Å
• c: 16.2327 ± 0.0009 Å
• α: 90°
• β: 93.323 ± 0.002°
• γ: 90°
• Cell volume: 1671.58 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No